[(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol

C31H42O5Si — CID 10815891

IUPAC[(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol
SMILESCC(C)(C)[Si](OC[C@@H]1CCC[C@]2(C=CC[C@]3(CC[C@](C)(CO)O3)O2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42O5Si/c1-28(2,3)37(26-14-7-5-8-15-26,27-16-9-6-10-17-27)33-23-25-13-11-18-30(34-25)19-12-20-31(36-30)22-21-29(4,24-32)35-31/h5-10,12,14-17,19,25,32H,11,13,18,20-24H2,1-4H3/t25-,29+,30-,31+/m0/s1
InChIKeyXZPSXGKSLISFPH-IQAPJIGKSA-N
MW522.76 g/mol
LogP5.06
Rot. Bonds6

About [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol

[(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol (PubChem CID 10815891) has the molecular formula C31H42O5Si and a molecular weight of 522.76 g/mol. Its IUPAC name is [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol
PubChem CID10815891
Molecular FormulaC31H42O5Si
Molecular Weight522.76 g/mol
Exact Mass522.28
IUPAC Name[(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol
SMILESCC(C)(C)[Si](OC[C@@H]1CCC[C@]2(C=CC[C@]3(CC[C@](C)(CO)O3)O2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42O5Si/c1-28(2,3)37(26-14-7-5-8-15-26,27-16-9-6-10-17-27)33-23-25-13-11-18-30(34-25)19-12-20-31(36-30)22-21-29(4,24-32)35-31/h5-10,12,14-17,19,25,32H,11,13,18,20-24H2,1-4H3/t25-,29+,30-,31+/m0/s1
InChIKeyXZPSXGKSLISFPH-IQAPJIGKSA-N
XLogP5.06
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523
[(4S,6R,8S,10R,13S)-10-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl acetate
CID 23256929
[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate
CID 71171700
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
[(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]methanol
CID 15443826
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
tert-butyl-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-diphenylsilane
CID 102228442
(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-ol
CID 162409626
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol?
The IUPAC name of [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol (CID 10815891) is [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol.
What is the SMILES notation for [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol?
The canonical SMILES for [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol is CC(C)(C)[Si](OC[C@@H]1CCC[C@]2(C=CC[C@]3(CC[C@](C)(CO)O3)O2)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol?
The InChIKey is XZPSXGKSLISFPH-IQAPJIGKSA-N. The full InChI is InChI=1S/C31H42O5Si/c1-28(2,3)37(26-14-7-5-8-15-26,27-16-9-6-10-17-27)33-23-25-13-11-18-30(34-25)19-12-20-31(36-30)22-21-29(4,24-32)35-31/h5-10,12,14-17,19,25,32H,11,13,18,20-24H2,1-4H3/t25-,29+,30-,31+/m0/s1.
What are the key properties of [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol?
[(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol has a molecular weight of 522.76 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-3-yl]methanol is sourced from PubChem (CID 10815891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).